3-[[4-(6-chloranyl-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]carbonyl]pyrazine-2-carboxylic acid

Systemtic Name: 3-[[4-(6-chloranyl-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]carbonyl]pyrazine-2-carboxylic acid Openeye Name: 3-[4-(6-chloro-1,3-benzothiazol-2-yl)-1,4-diazepane-1-carbonyl]pyrazine-2-carboxylic acid CAS Name: 3-[[4-(6-chloro-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-oxomethyl]-2-pyrazinecarboxylic acid IUPAC Name: 3-[4-(6-chloro-1,3-benzothiazol-2-yl)-1,4-diazepane-1-carbonyl]pyrazine-2-carboxylic acid Traditional Name: 3-[4-(6-chloro-1,3-benzothiazol-2-yl)-1,4-diazepane-1-carbonyl]pyrazinoic acid Formula: C18H16ClN5O3S MolecularWeight: 417.86934

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN(C1)C(=O)C2=NC=CN=C2C(=O)O)C3=NC4=C(S3)C=C(C=C4)Cl

Isomeric SMILES

C1CN(CCN(C1)C(=O)C2=NC=CN=C2C(=O)O)C3=NC4=C(S3)C=C(C=C4)Cl

InChI

InChI=1S/C18H16ClN5O3S/c19-11-2-3-12-13(10-11)28-18(22-12)24-7-1-6-23(8-9-24)16(25)14-15(17(26)27)21-5-4-20-14/h2-5,10H,1,6-9H2,(H,26,27)